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	hartrees
Energy at 0K	-286.540318
Energy at 298.15K	-286.550886
HF Energy	-285.960318
Nuclear repulsion energy	242.538553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3616	33.55
2	A	3596	3463	50.58
3	A	3140	3024	47.33
4	A	3134	3019	4.33
5	A	3122	3007	55.91
6	A	3118	3003	21.38
7	A	3045	2933	34.87
8	A	3020	2909	26.29
9	A	3020	2909	38.35
10	A	1697	1634	192.22
11	A	1638	1578	109.05
12	A	1548	1491	15.20
13	A	1541	1484	16.14
14	A	1533	1477	4.10
15	A	1527	1470	0.79
16	A	1461	1407	24.74
17	A	1442	1389	7.76
18	A	1430	1378	37.50
19	A	1360	1310	0.95
20	A	1302	1254	155.67
21	A	1226	1181	10.66
22	A	1148	1105	11.11
23	A	1137	1095	1.70
24	A	1082	1042	11.02
25	A	993	956	0.08
26	A	958	922	3.39
27	A	925	891	1.22
28	A	752	724	1.73
29	A	743	716	20.44
30	A	612	589	112.62
31	A	603	580	4.12
32	A	473	456	224.15
33	A	470	453	2.96
34	A	326	314	0.78
35	A	285	275	6.06
36	A	239	230	4.82
37	A	234	226	1.75
38	A	204	197	0.44
39	A	39	38	8.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.384	-1.289	-0.026
H2	-0.855	-2.200	-0.358
H3	-1.461	-1.311	1.075
H4	-2.402	-1.298	-0.458
C5	-1.384	1.290	-0.019
H6	-0.853	2.203	-0.346
H7	-1.460	1.306	1.082
C8	-0.623	0.001	-0.475
H9	-0.539	0.004	-1.580
N10	1.850	0.003	-0.788
H11	2.806	0.002	-0.443
H12	1.688	0.006	-1.789
C13	0.799	-0.001	0.132
O14	1.009	-0.005	1.389
H15	-2.401	1.302	-0.451

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.1055	1.1038	1.1053	2.5783	3.5460	2.8222	1.5641	2.1916	3.5656	4.4048	3.7718	2.5397	3.0626	2.8154
H2	1.1055		1.7922	1.7937	3.5460	4.4030	3.8384	2.2170	2.5407	3.5151	4.2731	3.6582	2.7950	3.3681	3.8298
H3	1.1038	1.7922		1.7988	2.8222	3.8384	2.6166	2.1972	3.1035	4.0204	4.7157	4.4560	2.7772	2.8119	3.1686
H4	1.1053	1.7937	1.7988		2.8154	3.8298	3.1686	2.2032	2.5348	4.4589	5.3678	4.4944	3.5034	4.0888	2.6005
C5	2.5783	3.5460	2.8222	2.8154		1.1055	1.1038	1.5641	2.1916	3.5646	4.4038	3.7707	2.5396	3.0631	1.1053
H6	3.5460	4.4030	3.8384	3.8298	1.1055		1.7923	2.2171	2.5407	3.5134	4.2714	3.6562	2.7948	3.3689	1.7937
H7	2.8222	3.8384	2.6166	3.1686	1.1038	1.7923		2.1972	3.1035	4.0196	4.7148	4.4550	2.7771	2.8125	1.7987
C8	1.5641	2.2170	2.1972	2.2032	1.5641	2.2171	2.1972		1.1085	2.4929	3.4293	2.6585	1.5456	2.4774	2.2032
H9	2.1916	2.5407	3.1035	2.5348	2.1916	2.5407	3.1035	1.1085		2.5175	3.5338	2.2373	2.1731	3.3487	2.5348
N10	3.5656	3.5151	4.0204	4.4589	3.5646	3.5134	4.0196	2.4929	2.5175		1.0166	1.0138	1.3975	2.3339	4.4581
H11	4.4048	4.2731	4.7157	5.3678	4.4038	4.2714	4.7148	3.4293	3.5338	1.0166		1.7502	2.0883	2.5658	5.3671
H12	3.7718	3.6582	4.4560	4.4944	3.7707	3.6562	4.4550	2.6585	2.2373	1.0138	1.7502		2.1171	3.2496	4.4935
C13	2.5397	2.7950	2.7772	3.5034	2.5396	2.7948	2.7771	1.5456	2.1731	1.3975	2.0883	2.1171		1.2743	3.5034
O14	3.0626	3.3681	2.8119	4.0888	3.0631	3.3689	2.8125	2.4774	3.3487	2.3339	2.5658	3.2496	1.2743		4.0892
H15	2.8154	3.8298	3.1686	2.6005	1.1053	1.7937	1.7987	2.2032	2.5348	4.4581	5.3671	4.4935	3.5034	4.0892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.016	C1	C8	H9	108.985
C1	C8	C13	109.511	H2	C1	H3	108.431
H2	C1	H4	108.456	H2	C1	C8	111.134
H3	C1	H4	109.027	H3	C1	C8	109.683
H4	C1	C8	110.061	C5	C8	H9	108.985
C5	C8	C13	109.503	H6	C5	H7	108.433
H6	C5	C8	111.135	H6	C5	H15	108.455
H7	C5	C8	109.683	H7	C5	H15	109.025
C8	C5	H15	110.062	C8	C13	N10	115.687
C8	C13	O14	122.640	H9	C8	C13	108.804
N10	C13	O14	121.672	H11	N10	H12	119.083
H11	N10	C13	118.930	H12	N10	C13	121.987

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)

using model chemistry: MP2/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H9NO (Propanamide, 2-methyl-)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)